This paper presents a framework for constructing surrogate models for sensitivity analysis of structural dynamics behavior.Physical models involving deformation,such as collisions,vibrations,and penetration,are devel-...This paper presents a framework for constructing surrogate models for sensitivity analysis of structural dynamics behavior.Physical models involving deformation,such as collisions,vibrations,and penetration,are devel-oped using the material point method.To reduce the computational cost of Monte Carlo simulations,response surface models are created as surrogate models for the material point system to approximate its dynamic behavior.An adaptive randomized greedy algorithm is employed to construct a sparse polynomial chaos expansion model with a fixed order,effectively balancing the accuracy and computational efficiency of the surrogate model.Based on the sparse polynomial chaos expansion,sensitivity analysis is conducted using the global finite difference and Sobol methods.Several examples of structural dynamics are provided to demonstrate the effectiveness of the proposed method in addressing structural dynamics problems.展开更多
Spot weld models are widely used in finite element analysis（FEA） of automotive body in white（BIW） to predict static,dynamic,durability and other characteristics of automotive BIW.However,few researches are done on...Spot weld models are widely used in finite element analysis（FEA） of automotive body in white（BIW） to predict static,dynamic,durability and other characteristics of automotive BIW.However,few researches are done on evaluation of the validity of these spot weld models in structural dynamic analysis of BIW.To evaluate the validity and accuracy of spot weld models in structural dynamic analysis of BIW,two object functions,error function and deviation function,are introduced innovatively.Modal analysis of Two-panel and Double-hat structures,which are the dominated structures in BIW,is conducted,and the values of these two object functions are obtained.Based on the values of object functions,the validity of these spot weld models are evaluated.It is found that the area contact method（ACM2） and weld element connection（CWELD） can give more precise prediction in modal analysis of these two classical structures,thus are more applicable to structural dynamic analysis of automotive BIW.Modal analysis of a classical BIW is performed,which further confirms this evaluation.The error function and deviation function proposed in this research can give guidance on the adaptability of spot weld models in structural dynamic analysis of BIW.And this evaluation method can also be adopted in evaluation of other finite element models in static,dynamic and other kinds of analysis for automotive structures.展开更多
The photophysics of 3-dimethylamino-2-methyl-propenal （DMAMP） after excitation to the S2 （ππ^＊） electronic state was studied using the resonance Raman spectroscopy and complete active space self-consistent fiel...The photophysics of 3-dimethylamino-2-methyl-propenal （DMAMP） after excitation to the S2 （ππ^＊） electronic state was studied using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The transition barriers of the ground state tautomerization reactions between DMAMP and its three isomers were determined at B3LYP/6-311＋＋G（d,p） level of theory. The vibrational spectra were assigned. The A- band resonance Raman spectra were obtained in acetonitrile with excitation wavelengths in resonance with the first intense absorption band to probe the structural dynamics of DMAMP. The B3LYP-TD computation was carried out to determine the relative A-band resonance Raman intensities of the fundamental modes, and the result indicated that the vibronic-coupling existed in Franck-Condon region. Complete active space self-consistent field （CASSCF） calculations were carried out to determine the excitation energies of the lower-lying singlet and triplet excited states, the conical intersection points and the intersystem crossing points. The A-band short-time structural dynamics and the corresponding decay dynamics of DMAMP were obtained by analysis of the resonance Raman intensity pattern and CASSCF computations. It was found that a sudden de-conjugation between C1=O6 and C2=C3 occurred at the Franck-Condon region of the S2（ππ^＊） state, while the enhancement of the conjugation interaction between C3 and N（CH3）2, and between C1 and C2 evolutions shortly after the wavepacket leaves away the Pranck-Condon region via the excited state charge redistribution. The de-conjugation interaction between C1=O6 and C2=C3 made the rotation of C3=N（CH3）2 group around the C2-C3 bond much easier, while the enhanced conjugation between C1 and C2, and between C3 and N（CH3）2 made the rotation around the C1-C2 bond and C3-N5 more difficult. It was revealed that the initial structural dynamics of DMAMP was predominantly towards the CI-I（S2/S0） point, while the opportunities towards either CI-2（S2/S0） or CI-3（S2/S0） point were negligible. Two decay channels of DMAMP from S2,FC（ππ^＊） to So or Tl,min via various CIs and ISCs were proposed.展开更多
The stripped solar sail whose membrane is divided into separate narrow membrane strips is believed to have the best structural efficiency.In this paper,the stripped solar sail structure is regarded as an assembly made...The stripped solar sail whose membrane is divided into separate narrow membrane strips is believed to have the best structural efficiency.In this paper,the stripped solar sail structure is regarded as an assembly made by connecting a number of boom-strip components in sequence.Considering the coupling effects between booms and membrane strips,an exact and semianalytical method to calculate structural dynamic responses of the stripped solar sail subjected to solar radiation pressure is established.The case study of a 100 m stripped solar sail shows that the stripped architecture helps to reduce the static deflections and amplitudes of the steady-state dynamic response.Larger prestress of the membrane strips will decrease stiffness of the sail and increase amplitudes of the steady-state dynamic response.Increasing thickness of the boom will benefit to stability of the sail and reduce the resonant amplitudes.This proposed semi-analytical method provides an efficient analysis tool for structure design and attitude control of the stripped solar sail.展开更多
Steroid hormone receptors （SHRs） act in cell type- and gene-specific manner through interactions with coregulatory proteins to regulate numerous physiological and pathological processes at the level of gene regulati...Steroid hormone receptors （SHRs） act in cell type- and gene-specific manner through interactions with coregulatory proteins to regulate numerous physiological and pathological processes at the level of gene regulation. Binding of steroid receptor modulator （SRM） ligand leads to allosteric changes in SHR to exert positive or negative effects on the expression of target genes. Due, in part, to the fact that current SRMs generally target ligand binding domain （LBD）/AF2 and neglect intrinsically disordered （ID） N-terminal domain （NTD）/AF1, clinically relevant SRMs lack selectivity and are also prone to the development of resistance over time. Therefore, to maximize the efficacy of SHR-based therapeutics, the possibility of developing unique modulators that act to control AF1 activity must be considered. Recent studies targeting androgen receptor＇s （AR＇s） ID AF1 domain for the castration-resistant prostate cancer has provided the possibility of therapeutically targeting ID NTD/AF1 surfaces by allosteric modulations to achieve desired effects. In this review article, we discuss how inter- and intra- molecular allosteric regulations controlled by AR＇s structural flexibility and dynamics particularly the ID NTD/AF1 is an emerging area of investigation, which could be exploited for drug development and therapeutic targeting of prostate cancer.展开更多
The precise time step integration method proposed for linear time-invariant homogeneous dynamic systems can provide precise numerical results that approach an exact solution at the integration points. However, difficu...The precise time step integration method proposed for linear time-invariant homogeneous dynamic systems can provide precise numerical results that approach an exact solution at the integration points. However, difficulty arises when the algorithm is used for non-homogeneous dynamic systems, due to the inverse matrix calculation and the simulation accuracy of the applied loading. By combining the Gaussian quadrature method and state space theory with the calculation technique of matrix exponential function in the precise time step integration method, a new modified precise time step integration method （e.g., an algorithm with an arbitrary order of accuracy） is proposed. In the new method, no inverse matrix calculation or simulation of the applied loading is needed, and the computing efficiency is improved. In particular, the proposed method is independent of the quality of the matrix H. If the matrix H is singular or nearly singular, the advantage of the method is remarkable. The numerical stability of the proposed algorithm is discussed and a numerical example is given to demonstrate the validity and efficiency of the algorithm.展开更多
The excited state structural dynamics of phenyl absorbing S2（A＇）, S3（A＇）, and S6（A＇） states were troseopy and complete active space self-consistent and the UV absorption bands were assigned on azide （PhN3） ...The excited state structural dynamics of phenyl absorbing S2（A＇）, S3（A＇）, and S6（A＇） states were troseopy and complete active space self-consistent and the UV absorption bands were assigned on azide （PhN3） after excitation to the light studied using the resonance Raman specfield calculations. The vibrational spectra the basis of the Fourier transform （FT）- Raman, FT-infrared measurements, the density-functional theory computations and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohex- ane, acetonitrile, and methanol solvents were, respectively, obtained at 273.9, 252.7, 245.9, 228.7, 223.1, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PhN3. The results indicated that the structural dynamics in the S2 （A＇）, S3（A＇）, and S6（A＇） states were significantly different. The crossing points of the potential energy surfaces, S2S1（1） and S2S1（2）, were predicted to play a key role in the low-lying excited state decay dynamics, in accordance with Kasha＇s rule, and NT=N8 dissociation. Two decay channels initiated from the Franck-Condon region of the S2（A＇） state were predicted： the radiative S2,min→S0 radiative decay and the S2→S1 internal conversion through the crossing points S2S1 （1）/S2S1（2）.展开更多
A diagonal or lumped mass matrix is of great value for time-domain analysis of structural dynamic and wave propagation problems,as the computational efforts can be greatly reduced in the process of mass matrix inversi...A diagonal or lumped mass matrix is of great value for time-domain analysis of structural dynamic and wave propagation problems,as the computational efforts can be greatly reduced in the process of mass matrix inversion.In this study,the nodal quadrature method is employed to construct a lumped mass matrix for the Chebyshev spectral element method(CSEM).A Gauss-Lobatto type quadrature,based on Gauss-Lobatto-Chebyshev points with a weighting function of unity,is thus derived.With the aid of this quadrature,the CSEM can take advantage of explicit time-marching schemes and provide an efficient new tool for solving structural dynamic problems.Several types of lumped mass Chebyshev spectral elements are designed,including rod,beam and plate elements.The performance of the developed method is examined via some numerical examples of natural vibration and elastic wave propagation,accompanied by their comparison to that of traditional consistent-mass CSEM or the classical finite element method(FEM).Numerical results indicate that the proposed method displays comparable accuracy as its consistent-mass counterpart,and is more accurate than classical FEM.For the simulation of elastic wave propagation in structures induced by high-frequency loading,this method achieves satisfactory performance in accuracy and efficiency.展开更多
The sensitivity calculating formulas in structural dynamics was developed by utilizing the mathematical theorem and new definitions of sensitivities. So the singularity problem of sensitivity with repeated eigenvalues...The sensitivity calculating formulas in structural dynamics was developed by utilizing the mathematical theorem and new definitions of sensitivities. So the singularity problem of sensitivity with repeated eigenvalues is solved completely. To improve the computational efficiency, the reduction system is obtained based on Lanczos vectors. After incorporating the mathematical theory with the Lanczos algorithm, the approximate sensitivity solution can be obtained. A numerical example is presented to illustrate the performance of the method.展开更多
The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise w...The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.展开更多
A global interpolating meshless shape function based on the generalized moving least-square （GMLS） is formulated by the transformation technique. Both the shape function and its derivatives meet the Kronecker delta ...A global interpolating meshless shape function based on the generalized moving least-square （GMLS） is formulated by the transformation technique. Both the shape function and its derivatives meet the Kronecker delta function property. With the interpolating GMLS （IGMLS） shape function, an improved element-free Galerkin （EFG） method is proposed for the structural dynamic analysis. Compared with the conven- tional EFG method, the obvious advantage of the proposed method is that the essential boundary conditions including both displacements and derivatives can be imposed by the straightforward way. Meanwhile, it can greatly improve the ill-condition feature of the standard GMLS approximation, and provide good accuracy at low cost. The dynamic analyses of the Euler beam and Kirchhoff plate are performed to demonstrate the feasi- bility and effectiveness of the improved method. The comparison between the numerical results of the conventional method and the improved method shows that the proposed method has better stability, higher accuracy, and less time consumption.展开更多
The computation of the representative ground motions,to be used as input for the dynamic analyses of a struc- ture at a particular site,can be approached by several methods.The choice of the approach depends on two fa...The computation of the representative ground motions,to be used as input for the dynamic analyses of a struc- ture at a particular site,can be approached by several methods.The choice of the approach depends on two factors:the da- ta available and the type of problem to be solved.This paper reports the experience of the authors in approaching a specific case study:the Southern Memnon Colossus,located in Luxor,Egypt.The results are of interest when the hazard analysis estimation in developing countries and the safeguard of cultural heritage are concerned.Monuments have to be treated as important structures,due to their historical and economical value.Hence,standard procedures of probabilistic seismic haz- ard analysis for the seismic classification of common buildings have to be disregarded.On the other hand,the consequences of the collapse of a monument are not comparable to those related to structures such as nuclear power plants and large dams, for which the deterministic seismic hazard analysis provides a straightforward framework for evaluation of the worst case ground motions.An'intermediate'approach,which requites a lower amount of input data with respect to the deterministic one,is adopted.Its stochastic component can eapture significant eharacteristics of earthquakes,primarily the frequency contents which depend on the magnitude(often referred to as the earthquake scaling law).展开更多
Hydrogels show versatile properties and are of great interest in the fields of bioelectronics and tissue engineering.Understanding the dynamics of the water molecules trapped in the three-dimensional polymeric network...Hydrogels show versatile properties and are of great interest in the fields of bioelectronics and tissue engineering.Understanding the dynamics of the water molecules trapped in the three-dimensional polymeric networks of the hydrogels is crucial to elucidate their mechanical and swelling properties at the molecular level.In this report,the poly(DMAEMA-co-AA)hydrogels were synthesized and characterized by the macroscopic swelling measurements under different pH conditions.Furthermore,the microscopic structural dynamics of pH stimulus-responsive hydrogels were studied using FTIR and ultrafast IR spectroscopies from the viewpoint of the SCN-anionic solute as the local vibrational reporter.Ultrafast IR spectroscopic measurements showed the time constants of the vibrational population decay of SCN-were increased from 14±1 ps to 20±1 ps when the pH of the hydrogels varied from2.0 to 12.0.Rotational anisotropy measurements further revealed that the rotation of SCNanionic probe was restricted by the three-dimensional network formed in the hydrogels and the rotation of SCN-anionic probe cannot decay to zero especially at the pH of 7.0.These results are expected to provide a molecular-level understanding of the microscopic structure of the cross-linked polymeric network in the pH stimulus-responsive hydrogels.展开更多
The rapid development of modern science,technology,and industrialization has promoted the birth of more large and complex engineering structures.When the finite element(FE)method is used for dynamic analysis of these ...The rapid development of modern science,technology,and industrialization has promoted the birth of more large and complex engineering structures.When the finite element(FE)method is used for dynamic analysis of these structures,such as high-rise buildings,aircraft,and ships,the structural FE models often contain millions of degrees of freedom.This will lead to great hardware and computing costs,which is often unacceptable in the engineering field.Therefore,many FE model reduction technologies have been developed,among which dynamic condensation and component mode synthesis are the most widely used methods.This paper reviews the historical processes and general theoretical framework of these two main categories of FE model reduction technologies and briefly summarizes the latest applications of these methods in the engineering field.Current bottlenecks in dynamic condensation and component mode synthesis methods,as well as solutions found in literature,are also briefly discussed.Finally,this paper gives a conclusion and brief prospects for future research.This review aims to comprehensively introduce the two most widely used methods of FE model reduction technologies and hopes to provide suggestions and guidance for developing new model reduction technologies.展开更多
This work presents a moving morphable component(MMC)-based framework for solving topology optimization problems considering both single-frequency and band-frequency steady-state structural dynamic responses.In this wo...This work presents a moving morphable component(MMC)-based framework for solving topology optimization problems considering both single-frequency and band-frequency steady-state structural dynamic responses.In this work,a set of morphable components are introduced as the basic building blocks for topology optimization,and the optimized structural layout can be found by optimizing the parameters characterizing the locations and geometries of the components explicitly.The degree of freedom(DOF)elimination technique is also employed to delete unnecessary DOFs at each iteration.Since the proposed approach solves the corresponding optimization problems in an explicit way,some challenging issues(e.g.,the large computational burden related to finite element analysis and sensitivity analysis,the localized eigenmodes in low material density regions,and the impact of excitation frequency on the optimization process)associated with the traditional approaches can be circumvented naturally.Numerical results show that the proposed approach is effective for solving topology optimization problems involving structural dynamic behaviors,especially when high-frequency responses are considered.展开更多
A newly-developed numerical algorithm, which is called the new Generalized-α （G-α） method, is presented for solving structural dynamics problems with nonlinear stiffness. The traditional G-α method has undesired ...A newly-developed numerical algorithm, which is called the new Generalized-α （G-α） method, is presented for solving structural dynamics problems with nonlinear stiffness. The traditional G-α method has undesired overshoot properties as for a class of α-method. In the present work, seven independent parameters are introduced into the single-step three-stage algorithmic formulations and the nonlinear internal force at every time interval is approximated by means of the generalized trapezoidal rule, and then the algorithm is implemented based on the finite difference theory. An analysis on the stability, accuracy, energy and overshoot properties of the proposed scheme is performed in the nonlinear regime. The values or the ranges of values of the seven independent parameters are determined in the analysis process. The computational results obtained by the new algorithm show that the displacement accuracy is of order two, and the acceleration can also be improved to a second order accuracy by a suitable choice of parameters. Obviously, the present algorithm is zero- stable, and the energy conservation or energy decay can be realized in the high-frequency range, which can be regarded as stable in an energy sense. The algorithmic overshoot can be completely avoided by using the new algorithm without any constraints with respect to the damping force and initial conditions.展开更多
We propose a novel computational framework that is capable of employing different time integration algorithms and different space discretized methods such as the Finite Element Method,particle methods,and other spatia...We propose a novel computational framework that is capable of employing different time integration algorithms and different space discretized methods such as the Finite Element Method,particle methods,and other spatial methods on a single body sub-dividedintomultiple subdomains.This is in conjunctionwithimplementing thewell known Generalized Single Step Single Solve(GS4)family of algorithms which encompass the entire scope of Linear Multistep algorithms that have been developed over the past 50 years or so and are second order accurate into the Differential Algebraic Equation framework.In the current state of technology,the coupling of altogether different time integration algorithms has been limited to the same family of algorithms such as theNewmarkmethods and the coupling of different algorithms usually has resulted in reduced accuracy in one or more variables including the Lagrange multiplier.However,the robustness and versatility of the GS4 with its ability to accurately account for the numerical shifts in various time schemes it encompasses,overcomes such barriers and allows a wide variety of arbitrary implicit-implicit,implicit-explicit,and explicit-explicit pairing of the various time schemes while maintaining the second order accuracy in time for not only all primary variables such as displacement,velocity and acceleration but also the Lagrange multipliers used for coupling the subdomains.By selecting an appropriate spatialmethod and time scheme on the area with localized phenomena contrary to utilizing a single process on the entire body,the proposed work has the potential to better capture the physics of a given simulation.The method is validated by solving 2D problems for the linear second order systems with various combination of spatial methods and time schemes with great flexibility.The accuracy and efficacy of the present work have not yet been seen in the current field,and it has shown significant promise in its capabilities and effectiveness for general linear dynamics through numerical examples.展开更多
The structural dynamics problems,such as structural design,parameter identification and model correction,are considered as a kind of the inverse generalized eigenvalue problems mathematically.The inverse eigenvalue pr...The structural dynamics problems,such as structural design,parameter identification and model correction,are considered as a kind of the inverse generalized eigenvalue problems mathematically.The inverse eigenvalue problems are nonlinear.In general,they could be transformed into nonlinear equations to solve.The structural dynamics inverse problems were treated as quasi multiplicative inverse eigenalue problems which were solved by homotopy method for nonlinear equations.This method had no requirements for initial value essentially because of the homotopy path to solution.Numerical examples were presented to illustrate the homotopy method.展开更多
In order to achieve highly accurate and efficient numerical calculations of structural dynamics, time collocation method is presented. For a given time interval, the numerical solution of the method is approximated by...In order to achieve highly accurate and efficient numerical calculations of structural dynamics, time collocation method is presented. For a given time interval, the numerical solution of the method is approximated by a polynomial. The polynomial coefficients are evaluated by solving algebraic equation. Once the polynomial coefficients are evaluated, the numerical solutions at any time in the interval can be easily calculated. New formulae are derived for the polynomial coefficients,which are more practical and succinct than those previously given. Two structural dynamic equations are calculated by the proposed method. The numerical solutions are compared with the traditional fourth-order Runge-Kutta method. The results show that the method proposed is highly accurate and computationally efficient. In addition, an important advantage of the method is the simplicity in software programming.展开更多
In this article,an effective technique is developed to efficiently obtain the output responses of parameterized structural dynamic problems.This technique is based on the conception of reduced basis method and the usa...In this article,an effective technique is developed to efficiently obtain the output responses of parameterized structural dynamic problems.This technique is based on the conception of reduced basis method and the usage of linear interpolation principle.The original problem is projected onto the reduced basis space by linear interpolation projection,and subsequently an associated interpolation matrix is generated.To ensure the largest nonsingularity,the interpolation matrix needs to go through a timenode choosing process,which is developed by applying the angle of vector spaces.As a part of this technique,error estimation is recommended for achieving the computational error bound.To ensure the successful performance of this technique,the offline-online computational procedures are conducted in practical engineering.Two numerical examples demonstrate the accuracy and efficiency of the presented method.展开更多
基金support from the National Natural Science Foundation of China(Grant Nos.52174123&52274222).
文摘This paper presents a framework for constructing surrogate models for sensitivity analysis of structural dynamics behavior.Physical models involving deformation,such as collisions,vibrations,and penetration,are devel-oped using the material point method.To reduce the computational cost of Monte Carlo simulations,response surface models are created as surrogate models for the material point system to approximate its dynamic behavior.An adaptive randomized greedy algorithm is employed to construct a sparse polynomial chaos expansion model with a fixed order,effectively balancing the accuracy and computational efficiency of the surrogate model.Based on the sparse polynomial chaos expansion,sensitivity analysis is conducted using the global finite difference and Sobol methods.Several examples of structural dynamics are provided to demonstrate the effectiveness of the proposed method in addressing structural dynamics problems.
基金supported by National Natural Science Foundation of China(Grant No.10772060)Heilongjiang Provincial Natural Science Foundation with Excellent Young Investigators of China(GrantNo.JC2006-13)
文摘Spot weld models are widely used in finite element analysis（FEA） of automotive body in white（BIW） to predict static,dynamic,durability and other characteristics of automotive BIW.However,few researches are done on evaluation of the validity of these spot weld models in structural dynamic analysis of BIW.To evaluate the validity and accuracy of spot weld models in structural dynamic analysis of BIW,two object functions,error function and deviation function,are introduced innovatively.Modal analysis of Two-panel and Double-hat structures,which are the dominated structures in BIW,is conducted,and the values of these two object functions are obtained.Based on the values of object functions,the validity of these spot weld models are evaluated.It is found that the area contact method（ACM2） and weld element connection（CWELD） can give more precise prediction in modal analysis of these two classical structures,thus are more applicable to structural dynamic analysis of automotive BIW.Modal analysis of a classical BIW is performed,which further confirms this evaluation.The error function and deviation function proposed in this research can give guidance on the adaptability of spot weld models in structural dynamic analysis of BIW.And this evaluation method can also be adopted in evaluation of other finite element models in static,dynamic and other kinds of analysis for automotive structures.
基金ACKNOWLEDGMENTS This work was supported by the National Natural Science Foundation of China （No.21033002 and No.21202032） and the National Basic Research Program of China （No.2013CB834604）.
文摘The photophysics of 3-dimethylamino-2-methyl-propenal （DMAMP） after excitation to the S2 （ππ^＊） electronic state was studied using the resonance Raman spectroscopy and complete active space self-consistent field method calculations. The transition barriers of the ground state tautomerization reactions between DMAMP and its three isomers were determined at B3LYP/6-311＋＋G（d,p） level of theory. The vibrational spectra were assigned. The A- band resonance Raman spectra were obtained in acetonitrile with excitation wavelengths in resonance with the first intense absorption band to probe the structural dynamics of DMAMP. The B3LYP-TD computation was carried out to determine the relative A-band resonance Raman intensities of the fundamental modes, and the result indicated that the vibronic-coupling existed in Franck-Condon region. Complete active space self-consistent field （CASSCF） calculations were carried out to determine the excitation energies of the lower-lying singlet and triplet excited states, the conical intersection points and the intersystem crossing points. The A-band short-time structural dynamics and the corresponding decay dynamics of DMAMP were obtained by analysis of the resonance Raman intensity pattern and CASSCF computations. It was found that a sudden de-conjugation between C1=O6 and C2=C3 occurred at the Franck-Condon region of the S2（ππ^＊） state, while the enhancement of the conjugation interaction between C3 and N（CH3）2, and between C1 and C2 evolutions shortly after the wavepacket leaves away the Pranck-Condon region via the excited state charge redistribution. The de-conjugation interaction between C1=O6 and C2=C3 made the rotation of C3=N（CH3）2 group around the C2-C3 bond much easier, while the enhanced conjugation between C1 and C2, and between C3 and N（CH3）2 made the rotation around the C1-C2 bond and C3-N5 more difficult. It was revealed that the initial structural dynamics of DMAMP was predominantly towards the CI-I（S2/S0） point, while the opportunities towards either CI-2（S2/S0） or CI-3（S2/S0） point were negligible. Two decay channels of DMAMP from S2,FC（ππ^＊） to So or Tl,min via various CIs and ISCs were proposed.
基金supported by the National Natural Science Foundation of China(No.11572001)。
文摘The stripped solar sail whose membrane is divided into separate narrow membrane strips is believed to have the best structural efficiency.In this paper,the stripped solar sail structure is regarded as an assembly made by connecting a number of boom-strip components in sequence.Considering the coupling effects between booms and membrane strips,an exact and semianalytical method to calculate structural dynamic responses of the stripped solar sail subjected to solar radiation pressure is established.The case study of a 100 m stripped solar sail shows that the stripped architecture helps to reduce the static deflections and amplitudes of the steady-state dynamic response.Larger prestress of the membrane strips will decrease stiffness of the sail and increase amplitudes of the steady-state dynamic response.Increasing thickness of the boom will benefit to stability of the sail and reduce the resonant amplitudes.This proposed semi-analytical method provides an efficient analysis tool for structure design and attitude control of the stripped solar sail.
文摘Steroid hormone receptors （SHRs） act in cell type- and gene-specific manner through interactions with coregulatory proteins to regulate numerous physiological and pathological processes at the level of gene regulation. Binding of steroid receptor modulator （SRM） ligand leads to allosteric changes in SHR to exert positive or negative effects on the expression of target genes. Due, in part, to the fact that current SRMs generally target ligand binding domain （LBD）/AF2 and neglect intrinsically disordered （ID） N-terminal domain （NTD）/AF1, clinically relevant SRMs lack selectivity and are also prone to the development of resistance over time. Therefore, to maximize the efficacy of SHR-based therapeutics, the possibility of developing unique modulators that act to control AF1 activity must be considered. Recent studies targeting androgen receptor＇s （AR＇s） ID AF1 domain for the castration-resistant prostate cancer has provided the possibility of therapeutically targeting ID NTD/AF1 surfaces by allosteric modulations to achieve desired effects. In this review article, we discuss how inter- and intra- molecular allosteric regulations controlled by AR＇s structural flexibility and dynamics particularly the ID NTD/AF1 is an emerging area of investigation, which could be exploited for drug development and therapeutic targeting of prostate cancer.
基金financial support from Hunan Provincial Natura1 Science Foundation of China,Grant Number:02JJY2085,for this study
文摘The precise time step integration method proposed for linear time-invariant homogeneous dynamic systems can provide precise numerical results that approach an exact solution at the integration points. However, difficulty arises when the algorithm is used for non-homogeneous dynamic systems, due to the inverse matrix calculation and the simulation accuracy of the applied loading. By combining the Gaussian quadrature method and state space theory with the calculation technique of matrix exponential function in the precise time step integration method, a new modified precise time step integration method （e.g., an algorithm with an arbitrary order of accuracy） is proposed. In the new method, no inverse matrix calculation or simulation of the applied loading is needed, and the computing efficiency is improved. In particular, the proposed method is independent of the quality of the matrix H. If the matrix H is singular or nearly singular, the advantage of the method is remarkable. The numerical stability of the proposed algorithm is discussed and a numerical example is given to demonstrate the validity and efficiency of the algorithm.
基金This work is supported by the National Natural Science Foundation of China （No.21473163, No.21033002, No.21202032） and the National Basic Research Program of China （No.2013CB834604）.
文摘The excited state structural dynamics of phenyl absorbing S2（A＇）, S3（A＇）, and S6（A＇） states were troseopy and complete active space self-consistent and the UV absorption bands were assigned on azide （PhN3） after excitation to the light studied using the resonance Raman specfield calculations. The vibrational spectra the basis of the Fourier transform （FT）- Raman, FT-infrared measurements, the density-functional theory computations and the normal mode analysis. The A-, B-, and C-bands resonance Raman spectra in cyclohex- ane, acetonitrile, and methanol solvents were, respectively, obtained at 273.9, 252.7, 245.9, 228.7, 223.1, and 208.8 nm excitation wavelengths to probe the corresponding structural dynamics of PhN3. The results indicated that the structural dynamics in the S2 （A＇）, S3（A＇）, and S6（A＇） states were significantly different. The crossing points of the potential energy surfaces, S2S1（1） and S2S1（2）, were predicted to play a key role in the low-lying excited state decay dynamics, in accordance with Kasha＇s rule, and NT=N8 dissociation. Two decay channels initiated from the Franck-Condon region of the S2（A＇） state were predicted： the radiative S2,min→S0 radiative decay and the S2→S1 internal conversion through the crossing points S2S1 （1）/S2S1（2）.
基金Supported by:Joint Research Fund for Earthquake Science,launched by the National Natural Science Foundation of China and the China Earthquake Administration under Grant No.U2039208。
文摘A diagonal or lumped mass matrix is of great value for time-domain analysis of structural dynamic and wave propagation problems,as the computational efforts can be greatly reduced in the process of mass matrix inversion.In this study,the nodal quadrature method is employed to construct a lumped mass matrix for the Chebyshev spectral element method(CSEM).A Gauss-Lobatto type quadrature,based on Gauss-Lobatto-Chebyshev points with a weighting function of unity,is thus derived.With the aid of this quadrature,the CSEM can take advantage of explicit time-marching schemes and provide an efficient new tool for solving structural dynamic problems.Several types of lumped mass Chebyshev spectral elements are designed,including rod,beam and plate elements.The performance of the developed method is examined via some numerical examples of natural vibration and elastic wave propagation,accompanied by their comparison to that of traditional consistent-mass CSEM or the classical finite element method(FEM).Numerical results indicate that the proposed method displays comparable accuracy as its consistent-mass counterpart,and is more accurate than classical FEM.For the simulation of elastic wave propagation in structures induced by high-frequency loading,this method achieves satisfactory performance in accuracy and efficiency.
文摘The sensitivity calculating formulas in structural dynamics was developed by utilizing the mathematical theorem and new definitions of sensitivities. So the singularity problem of sensitivity with repeated eigenvalues is solved completely. To improve the computational efficiency, the reduction system is obtained based on Lanczos vectors. After incorporating the mathematical theory with the Lanczos algorithm, the approximate sensitivity solution can be obtained. A numerical example is presented to illustrate the performance of the method.
文摘The precise integration method proposed for linear time-invariant homogeneous dynamic systems can provide accurate numerical results that approach an exact solution at integration points. However, difficulties arise when the algorithm is used for non-homogeneous dynamic systems due to the inverse matrix calculation required. In this paper, the structural dynamic equalibrium equations are converted into a special form, the inverse matrix calculation is replaced by the Crout decomposition method to solve the dynamic equilibrium equations, and the precise integration method without the inverse matrix calculation is obtained. The new algorithm enhances the present precise integration method by improving both the computational accuracy and efficiency. Two numerical examples are given to demonstrate the validity and efficiency of the proposed algorithm.
基金Project supported by the National Natural Science Foundation of China(No.11176035)
文摘A global interpolating meshless shape function based on the generalized moving least-square （GMLS） is formulated by the transformation technique. Both the shape function and its derivatives meet the Kronecker delta function property. With the interpolating GMLS （IGMLS） shape function, an improved element-free Galerkin （EFG） method is proposed for the structural dynamic analysis. Compared with the conven- tional EFG method, the obvious advantage of the proposed method is that the essential boundary conditions including both displacements and derivatives can be imposed by the straightforward way. Meanwhile, it can greatly improve the ill-condition feature of the standard GMLS approximation, and provide good accuracy at low cost. The dynamic analyses of the Euler beam and Kirchhoff plate are performed to demonstrate the feasi- bility and effectiveness of the improved method. The comparison between the numerical results of the conventional method and the improved method shows that the proposed method has better stability, higher accuracy, and less time consumption.
文摘The computation of the representative ground motions,to be used as input for the dynamic analyses of a struc- ture at a particular site,can be approached by several methods.The choice of the approach depends on two factors:the da- ta available and the type of problem to be solved.This paper reports the experience of the authors in approaching a specific case study:the Southern Memnon Colossus,located in Luxor,Egypt.The results are of interest when the hazard analysis estimation in developing countries and the safeguard of cultural heritage are concerned.Monuments have to be treated as important structures,due to their historical and economical value.Hence,standard procedures of probabilistic seismic haz- ard analysis for the seismic classification of common buildings have to be disregarded.On the other hand,the consequences of the collapse of a monument are not comparable to those related to structures such as nuclear power plants and large dams, for which the deterministic seismic hazard analysis provides a straightforward framework for evaluation of the worst case ground motions.An'intermediate'approach,which requites a lower amount of input data with respect to the deterministic one,is adopted.Its stochastic component can eapture significant eharacteristics of earthquakes,primarily the frequency contents which depend on the magnitude(often referred to as the earthquake scaling law).
基金supported by the National Natural Science Foundation of China(No.21873062)the Fundamental Research Funds for the Central Universities(GK202001009)+2 种基金the Natural Science Basis Research Plan in Shaanxi Province of China(No.2020JM-295)the 111 Project(B14041)Program for Changjiang Scholars and the Innovative Research Team in University(IRT-14R33)。
文摘Hydrogels show versatile properties and are of great interest in the fields of bioelectronics and tissue engineering.Understanding the dynamics of the water molecules trapped in the three-dimensional polymeric networks of the hydrogels is crucial to elucidate their mechanical and swelling properties at the molecular level.In this report,the poly(DMAEMA-co-AA)hydrogels were synthesized and characterized by the macroscopic swelling measurements under different pH conditions.Furthermore,the microscopic structural dynamics of pH stimulus-responsive hydrogels were studied using FTIR and ultrafast IR spectroscopies from the viewpoint of the SCN-anionic solute as the local vibrational reporter.Ultrafast IR spectroscopic measurements showed the time constants of the vibrational population decay of SCN-were increased from 14±1 ps to 20±1 ps when the pH of the hydrogels varied from2.0 to 12.0.Rotational anisotropy measurements further revealed that the rotation of SCNanionic probe was restricted by the three-dimensional network formed in the hydrogels and the rotation of SCN-anionic probe cannot decay to zero especially at the pH of 7.0.These results are expected to provide a molecular-level understanding of the microscopic structure of the cross-linked polymeric network in the pH stimulus-responsive hydrogels.
基金supported by grants from the National Natural Science Foundation of China(Grant No.11802069)China Postdoctoral Science Foundation(No.3236310534)Heilongjiang Provincial Postdoctoral Science Foun-dation(No.002020830603).
文摘The rapid development of modern science,technology,and industrialization has promoted the birth of more large and complex engineering structures.When the finite element(FE)method is used for dynamic analysis of these structures,such as high-rise buildings,aircraft,and ships,the structural FE models often contain millions of degrees of freedom.This will lead to great hardware and computing costs,which is often unacceptable in the engineering field.Therefore,many FE model reduction technologies have been developed,among which dynamic condensation and component mode synthesis are the most widely used methods.This paper reviews the historical processes and general theoretical framework of these two main categories of FE model reduction technologies and briefly summarizes the latest applications of these methods in the engineering field.Current bottlenecks in dynamic condensation and component mode synthesis methods,as well as solutions found in literature,are also briefly discussed.Finally,this paper gives a conclusion and brief prospects for future research.This review aims to comprehensively introduce the two most widely used methods of FE model reduction technologies and hopes to provide suggestions and guidance for developing new model reduction technologies.
基金Financial support from the National Natural Science Foundation of China (11821202,11872141,11922204,12002073)the National Key Research and Development Plan (2020YFB1709401)+1 种基金the Fundamental Research Funds for the Central Universities[DUT20RC (3)020]the 111 Project (B14013)is gratefully acknowledged.
文摘This work presents a moving morphable component(MMC)-based framework for solving topology optimization problems considering both single-frequency and band-frequency steady-state structural dynamic responses.In this work,a set of morphable components are introduced as the basic building blocks for topology optimization,and the optimized structural layout can be found by optimizing the parameters characterizing the locations and geometries of the components explicitly.The degree of freedom(DOF)elimination technique is also employed to delete unnecessary DOFs at each iteration.Since the proposed approach solves the corresponding optimization problems in an explicit way,some challenging issues(e.g.,the large computational burden related to finite element analysis and sensitivity analysis,the localized eigenmodes in low material density regions,and the impact of excitation frequency on the optimization process)associated with the traditional approaches can be circumvented naturally.Numerical results show that the proposed approach is effective for solving topology optimization problems involving structural dynamic behaviors,especially when high-frequency responses are considered.
文摘A newly-developed numerical algorithm, which is called the new Generalized-α （G-α） method, is presented for solving structural dynamics problems with nonlinear stiffness. The traditional G-α method has undesired overshoot properties as for a class of α-method. In the present work, seven independent parameters are introduced into the single-step three-stage algorithmic formulations and the nonlinear internal force at every time interval is approximated by means of the generalized trapezoidal rule, and then the algorithm is implemented based on the finite difference theory. An analysis on the stability, accuracy, energy and overshoot properties of the proposed scheme is performed in the nonlinear regime. The values or the ranges of values of the seven independent parameters are determined in the analysis process. The computational results obtained by the new algorithm show that the displacement accuracy is of order two, and the acceleration can also be improved to a second order accuracy by a suitable choice of parameters. Obviously, the present algorithm is zero- stable, and the energy conservation or energy decay can be realized in the high-frequency range, which can be regarded as stable in an energy sense. The algorithmic overshoot can be completely avoided by using the new algorithm without any constraints with respect to the damping force and initial conditions.
文摘We propose a novel computational framework that is capable of employing different time integration algorithms and different space discretized methods such as the Finite Element Method,particle methods,and other spatial methods on a single body sub-dividedintomultiple subdomains.This is in conjunctionwithimplementing thewell known Generalized Single Step Single Solve(GS4)family of algorithms which encompass the entire scope of Linear Multistep algorithms that have been developed over the past 50 years or so and are second order accurate into the Differential Algebraic Equation framework.In the current state of technology,the coupling of altogether different time integration algorithms has been limited to the same family of algorithms such as theNewmarkmethods and the coupling of different algorithms usually has resulted in reduced accuracy in one or more variables including the Lagrange multiplier.However,the robustness and versatility of the GS4 with its ability to accurately account for the numerical shifts in various time schemes it encompasses,overcomes such barriers and allows a wide variety of arbitrary implicit-implicit,implicit-explicit,and explicit-explicit pairing of the various time schemes while maintaining the second order accuracy in time for not only all primary variables such as displacement,velocity and acceleration but also the Lagrange multipliers used for coupling the subdomains.By selecting an appropriate spatialmethod and time scheme on the area with localized phenomena contrary to utilizing a single process on the entire body,the proposed work has the potential to better capture the physics of a given simulation.The method is validated by solving 2D problems for the linear second order systems with various combination of spatial methods and time schemes with great flexibility.The accuracy and efficacy of the present work have not yet been seen in the current field,and it has shown significant promise in its capabilities and effectiveness for general linear dynamics through numerical examples.
文摘The structural dynamics problems,such as structural design,parameter identification and model correction,are considered as a kind of the inverse generalized eigenvalue problems mathematically.The inverse eigenvalue problems are nonlinear.In general,they could be transformed into nonlinear equations to solve.The structural dynamics inverse problems were treated as quasi multiplicative inverse eigenalue problems which were solved by homotopy method for nonlinear equations.This method had no requirements for initial value essentially because of the homotopy path to solution.Numerical examples were presented to illustrate the homotopy method.
基金Supported by Liu Hui Applied Mathematics Center of Nankai University-Tianjin University( No. H10124).
文摘In order to achieve highly accurate and efficient numerical calculations of structural dynamics, time collocation method is presented. For a given time interval, the numerical solution of the method is approximated by a polynomial. The polynomial coefficients are evaluated by solving algebraic equation. Once the polynomial coefficients are evaluated, the numerical solutions at any time in the interval can be easily calculated. New formulae are derived for the polynomial coefficients,which are more practical and succinct than those previously given. Two structural dynamic equations are calculated by the proposed method. The numerical solutions are compared with the traditional fourth-order Runge-Kutta method. The results show that the method proposed is highly accurate and computationally efficient. In addition, an important advantage of the method is the simplicity in software programming.
基金supported by the National Natural Science Foundation of China (10802028)the Major State Basic Research Development Program of China (2010CB832705)the National Science Fund for Distinguished Young Scholars (10725208)
文摘In this article,an effective technique is developed to efficiently obtain the output responses of parameterized structural dynamic problems.This technique is based on the conception of reduced basis method and the usage of linear interpolation principle.The original problem is projected onto the reduced basis space by linear interpolation projection,and subsequently an associated interpolation matrix is generated.To ensure the largest nonsingularity,the interpolation matrix needs to go through a timenode choosing process,which is developed by applying the angle of vector spaces.As a part of this technique,error estimation is recommended for achieving the computational error bound.To ensure the successful performance of this technique,the offline-online computational procedures are conducted in practical engineering.Two numerical examples demonstrate the accuracy and efficiency of the presented method.
